Molecule
ID:10084
General Information
Molecular Formula
C₇H₅F₃N₂O
Molecular Mass
190.1226096
Exact Mass
190.03539745
Charge
0
InChI
InChI=1S/C7H5F3N2O/c8-7(9,10)5-2-1-4(3-12-5)6(11)13/h1-3H,(H2,11,13)
InChIKey
RIKJKWNZUSPCCM-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(nc1)C(F)(F)F
Isomeric Smiles
c1cc(ncc1C(=O)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.209723
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8699114
LogD (pH = 7.4)
0.8699131
Log P
0.8699125
Molar Refractivity
38.5812
Polarizability
13.710991
Polar Surface Area
55.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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